{"id":"W3192790737","doi":"10.1088/1361-648x/ac1aa5","title":"On the formation and diffusion of oxygen vacancies in non-stoichiometric mixed Co <sub> 3- <i>x</i> </sub> Mn <sub> <i>x</i> </sub> O <sub>4</sub> spinel structures from first-principles calculations","year":2021,"lang":"en","type":"article","venue":"Journal of Physics Condensed Matter","topic":"Chemical Looping and Thermochemical Processes","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Spinel; Stoichiometry; Diffusion; Oxygen; Crystallography; Materials science; Manganese; X-ray crystallography; Chemistry; Physical chemistry; Thermodynamics; Physics; Diffraction; Metallurgy","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002964626,0.0004490842,0.000675163,0.0005318043,0.0006458921,0.0007549745,0.0009696346,0.0009950328,0.002362619],"category_scores_gemma":[0.0009075989,0.0004759191,0.0006268221,0.0004315505,0.0008387927,0.0007098868,0.0003732117,0.0006658635,0.0002095316],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001230481,"about_ca_system_score_gemma":0.001101176,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009050199,"about_ca_topic_score_gemma":0.008716256,"domain_scores_codex":[0.9999048,0.00001942341,0.000003154341,0.000009299781,0.00003354446,0.00002996077],"domain_scores_gemma":[0.9996437,0.0002029148,0.00003946267,0.00002937464,0.00005498173,0.00002960351],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007532629,0.00006326967,0.001333203,0.0001213801,0.00002164663,0.0001369483,0.000104491,0.9779207,0.007919752,0.009612869,0.0004526587,0.002237649],"study_design_scores_gemma":[0.00001818088,0.00001537574,0.0003716332,0.000006113337,0.000004935438,0.000007955779,0.00001767253,0.997038,0.001047639,0.001328779,0.0001389323,0.000004764623],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9740334,0.0002177298,0.01136119,0.0003563322,0.00003273273,0.00003949557,0.0003923516,0.0001292946,0.01343753],"genre_scores_gemma":[0.9952199,0.000170963,0.002825729,0.00005601882,0.000008363755,0.00005834854,0.0002194368,0.00005912502,0.001382319],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009050199,"threshold_uncertainty_score":0.017995,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01137482610762729,"score_gpt":0.2011629498606037,"score_spread":0.1897881237529764,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}